A new extension of classical molecular dynamics: An electron transfer algorithm
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24755
Abstract: The molecular dynamics is one of the most widely used methods for the simulation of the properties corresponding to ionic motion. Unfortunately, classical molecular dynamics cannot be applied for electron transfer simulation. Suggested modification of… read more here.
Keywords: classical molecular; new extension; electron transfer; molecular dynamics ... See more keywords
Classical Molecular Dynamics and DFT Calculations for Interfacial Properties of the Water‐Decane Systems Using Different Types of Surfactants
Sign Up to like & getrecommendations! Published in 2025 at "Surface and Interface Analysis"
DOI: 10.1002/sia.70022
Abstract: Simulations of surfactants with different charges (DHPD [nonionic], HBS− [anionic], HFA+ [cationic], and Bis‐HBS2− [gemini]) in water‐decane interfaces were performed with classical molecular dynamics (MD) at different concentrations. Properties of isolated surfactants were calculated using… read more here.
Keywords: classical molecular; water; water decane; molecular dynamics ... See more keywords
Classical Molecular Dynamics with Mobile Protons.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.7b00603
Abstract: An important limitation of standard classical molecular dynamics simulations is the inability to make or break chemical bonds. This restricts severely our ability to study processes that involve even the simplest of chemical reactions, the… read more here.
Keywords: molecular dynamics; proton; dynamics mobile; mobile protons ... See more keywords
A New Method for Treating Drude Polarization in Classical Molecular Simulation.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00838
Abstract: With polarization becoming an increasingly common feature in classical molecular simulation, it is important to develop methods that can efficiently and accurately evaluate the many-body polarization solution. In this work, we expand the theoretical framework… read more here.
Keywords: polarization; method; drude polarization; classical molecular ... See more keywords
Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields
Sign Up to like & getrecommendations! Published in 2024 at "npj Computational Materials"
DOI: 10.1038/s41524-024-01272-z
Abstract: Uncertainty quantification (UQ) is rapidly becoming a sine qua non for all forms of computational science out of which actionable outcomes are anticipated. Much of the microscopic world of atoms and molecules has remained immune… read more here.
Keywords: force fields; classical molecular; force; molecular dynamics ... See more keywords
Two dimensional materials are non-nanotoxic and biocompatible towards cyclotides: evidence from classical molecular dynamics simulations.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale"
DOI: 10.1039/d2nr05096j
Abstract: Cyclotides are backbone-cyclized peptides of plant origin enriched with disulfide bonds, having exceptional stability towards thermal denaturation and proteolytic degradation. They have a plethora of activities like antibacterial, antifungal, anti-tumor and anti-HIV properties predominantly owing… read more here.
Keywords: dynamics simulations; upon adsorption; molecular dynamics; classical molecular ... See more keywords
Modelling an amorphous biochar structure using classical molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2025 at "Pure and Applied Chemistry"
DOI: 10.1515/pac-2024-0327
Abstract: Abstract Biochar (BC) is a highly porous carbonaceous material with excellent adsorbent properties. The surface properties of BC can be modified to enhance the efficiency of adsorption of specific compounds. However, experimental studies into the… read more here.
Keywords: classical molecular; structure; biochar; molecular dynamics ... See more keywords
Detecting antibiotic resistance: classical, molecular, advanced bioengineering, and AI-enhanced approaches
Sign Up to like & getrecommendations! Published in 2025 at "Frontiers in Microbiology"
DOI: 10.3389/fmicb.2025.1673343
Abstract: Antibiotic resistance continues to erode the effectiveness of modern medicine, creating an urgent demand for rapid and reliable diagnostic solutions. Conventional diagnostic approaches, including culture-based susceptibility testing, remain the clinical reference standard but are constrained… read more here.
Keywords: resistance; classical molecular; detecting antibiotic; molecular advanced ... See more keywords